[4-[2-[amino-[4-(trifluoromethyl)cyclohexyl]methyl]-4-fluoro-1H-benzimidazol-5-yl]oxolan-3-yl]-(3,3-difluoroazetidin-1-yl)methanone

C23H26F6N4O2 — CID 175196102

IUPAC[4-[2-[amino-[4-(trifluoromethyl)cyclohexyl]methyl]-4-fluoro-1H-benzimidazol-5-yl]oxolan-3-yl]-(3,3-difluoroazetidin-1-yl)methanone
SMILESNC(c1nc2c(F)c(C3COCC3C(=O)N3CC(F)(F)C3)ccc2[nH]1)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C23H26F6N4O2/c24-17-13(14-7-35-8-15(14)21(34)33-9-22(25,26)10-33)5-6-16-19(17)32-20(31-16)18(30)11-1-3-12(4-2-11)23(27,28)29/h5-6,11-12,14-15,18H,1-4,7-10,30H2,(H,31,32)
InChIKeyLYTOAHGAWGKZCF-UHFFFAOYSA-N
MW504.48 g/mol
LogP4.28
Rot. Bonds4

About [4-[2-[amino-[4-(trifluoromethyl)cyclohexyl]methyl]-4-fluoro-1H-benzimidazol-5-yl]oxolan-3-yl]-(3,3-difluoroazetidin-1-yl)methanone

[4-[2-[amino-[4-(trifluoromethyl)cyclohexyl]methyl]-4-fluoro-1H-benzimidazol-5-yl]oxolan-3-yl]-(3,3-difluoroazetidin-1-yl)methanone (PubChem CID 175196102) has the molecular formula C23H26F6N4O2 and a molecular weight of 504.48 g/mol. Its IUPAC name is [4-[2-[amino-[4-(trifluoromethyl)cyclohexyl]methyl]-4-fluoro-1H-benzimidazol-5-yl]oxolan-3-yl]-(3,3-difluoroazetidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[2-[amino-[4-(trifluoromethyl)cyclohexyl]methyl]-4-fluoro-1H-benzimidazol-5-yl]oxolan-3-yl]-(3,3-difluoroazetidin-1-yl)methanone
PubChem CID175196102
Molecular FormulaC23H26F6N4O2
Molecular Weight504.48 g/mol
Exact Mass504.20
IUPAC Name[4-[2-[amino-[4-(trifluoromethyl)cyclohexyl]methyl]-4-fluoro-1H-benzimidazol-5-yl]oxolan-3-yl]-(3,3-difluoroazetidin-1-yl)methanone
SMILESNC(c1nc2c(F)c(C3COCC3C(=O)N3CC(F)(F)C3)ccc2[nH]1)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C23H26F6N4O2/c24-17-13(14-7-35-8-15(14)21(34)33-9-22(25,26)10-33)5-6-16-19(17)32-20(31-16)18(30)11-1-3-12(4-2-11)23(27,28)29/h5-6,11-12,14-15,18H,1-4,7-10,30H2,(H,31,32)
InChIKeyLYTOAHGAWGKZCF-UHFFFAOYSA-N
XLogP4.28
TPSA84.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.48
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[amino-[4-(trifluoromethyl)cyclohexyl]methyl]-4-fluoro-1H-benzimidazol-5-yl]oxolan-3-yl]-(3,3-difluoroazetidin-1-yl)methanone?
The IUPAC name of [4-[2-[amino-[4-(trifluoromethyl)cyclohexyl]methyl]-4-fluoro-1H-benzimidazol-5-yl]oxolan-3-yl]-(3,3-difluoroazetidin-1-yl)methanone (CID 175196102) is [4-[2-[amino-[4-(trifluoromethyl)cyclohexyl]methyl]-4-fluoro-1H-benzimidazol-5-yl]oxolan-3-yl]-(3,3-difluoroazetidin-1-yl)methanone.
What is the SMILES notation for [4-[2-[amino-[4-(trifluoromethyl)cyclohexyl]methyl]-4-fluoro-1H-benzimidazol-5-yl]oxolan-3-yl]-(3,3-difluoroazetidin-1-yl)methanone?
The canonical SMILES for [4-[2-[amino-[4-(trifluoromethyl)cyclohexyl]methyl]-4-fluoro-1H-benzimidazol-5-yl]oxolan-3-yl]-(3,3-difluoroazetidin-1-yl)methanone is NC(c1nc2c(F)c(C3COCC3C(=O)N3CC(F)(F)C3)ccc2[nH]1)C1CCC(C(F)(F)F)CC1.
What is the InChIKey of [4-[2-[amino-[4-(trifluoromethyl)cyclohexyl]methyl]-4-fluoro-1H-benzimidazol-5-yl]oxolan-3-yl]-(3,3-difluoroazetidin-1-yl)methanone?
The InChIKey is LYTOAHGAWGKZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F6N4O2/c24-17-13(14-7-35-8-15(14)21(34)33-9-22(25,26)10-33)5-6-16-19(17)32-20(31-16)18(30)11-1-3-12(4-2-11)23(27,28)29/h5-6,11-12,14-15,18H,1-4,7-10,30H2,(H,31,32).
What are the key properties of [4-[2-[amino-[4-(trifluoromethyl)cyclohexyl]methyl]-4-fluoro-1H-benzimidazol-5-yl]oxolan-3-yl]-(3,3-difluoroazetidin-1-yl)methanone?
[4-[2-[amino-[4-(trifluoromethyl)cyclohexyl]methyl]-4-fluoro-1H-benzimidazol-5-yl]oxolan-3-yl]-(3,3-difluoroazetidin-1-yl)methanone has a molecular weight of 504.48 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[amino-[4-(trifluoromethyl)cyclohexyl]methyl]-4-fluoro-1H-benzimidazol-5-yl]oxolan-3-yl]-(3,3-difluoroazetidin-1-yl)methanone is sourced from PubChem (CID 175196102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).